calculate chemical bond strength in solids, surfaces and molecules
☆24Sep 6, 2025Updated 9 months ago
Alternatives and similar repositories for LModeA-nano
Users that are interested in LModeA-nano are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Collective atomic modulation analysis with irreducible space-group representation☆18Jun 1, 2026Updated last week
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Multipurpose ab initio MD program.☆12May 30, 2026Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months ago
- A tool for calculating distortion parameters in coordination complexes.☆18Apr 16, 2026Updated last month
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 2 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Program for revealing non-covalent interactions☆36Oct 21, 2022Updated 3 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last month
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 3 months ago
- ☆30Aug 14, 2022Updated 3 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 4 months ago
- Generate isosurface from density data☆14May 21, 2026Updated 2 weeks ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- A collection of frequency scale factors from various sources.☆15Mar 15, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE☆13Mar 25, 2019Updated 7 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- Supernova's MM-PBSA binding free energy calculation tool.☆12May 19, 2026Updated 3 weeks ago
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 years ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- Pythonic electronic structure theory.☆23May 25, 2026Updated 2 weeks ago
- VASP Integrated Supporting Environment☆27May 14, 2026Updated 3 weeks ago